Automatic mapping of atoms across both simple and complex chemical reactions

Mapping atoms across chemical reactions represents a challenging computational task. Here the authors show via a combination of graph theory and combinatorics with expert chemical knowledge the possibility to map very complex organic reactions.

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Detalles Bibliográficos
Autores principales:	Wojciech Jaworski, Sara Szymkuć, Barbara Mikulak-Klucznik, Krzysztof Piecuch, Tomasz Klucznik, Michał Kaźmierowski, Jan Rydzewski, Anna Gambin, Bartosz A. Grzybowski
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/18d4bee607ab48129263f93d8bb35c5f
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

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spelling	oai:doaj.org-article:18d4bee607ab48129263f93d8bb35c5f2021-12-02T15:36:04ZAutomatic mapping of atoms across both simple and complex chemical reactions10.1038/s41467-019-09440-22041-1723https://doaj.org/article/18d4bee607ab48129263f93d8bb35c5f2019-03-01T00:00:00Zhttps://doi.org/10.1038/s41467-019-09440-2https://doaj.org/toc/2041-1723Mapping atoms across chemical reactions represents a challenging computational task. Here the authors show via a combination of graph theory and combinatorics with expert chemical knowledge the possibility to map very complex organic reactions.Wojciech JaworskiSara SzymkućBarbara Mikulak-KlucznikKrzysztof PiecuchTomasz KlucznikMichał KaźmierowskiJan RydzewskiAnna GambinBartosz A. GrzybowskiNature PortfolioarticleScienceQENNature Communications, Vol 10, Iss 1, Pp 1-11 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Wojciech Jaworski Sara Szymkuć Barbara Mikulak-Klucznik Krzysztof Piecuch Tomasz Klucznik Michał Kaźmierowski Jan Rydzewski Anna Gambin Bartosz A. Grzybowski Automatic mapping of atoms across both simple and complex chemical reactions
description	Mapping atoms across chemical reactions represents a challenging computational task. Here the authors show via a combination of graph theory and combinatorics with expert chemical knowledge the possibility to map very complex organic reactions.
format	article
author	Wojciech Jaworski Sara Szymkuć Barbara Mikulak-Klucznik Krzysztof Piecuch Tomasz Klucznik Michał Kaźmierowski Jan Rydzewski Anna Gambin Bartosz A. Grzybowski
author_facet	Wojciech Jaworski Sara Szymkuć Barbara Mikulak-Klucznik Krzysztof Piecuch Tomasz Klucznik Michał Kaźmierowski Jan Rydzewski Anna Gambin Bartosz A. Grzybowski
author_sort	Wojciech Jaworski
title	Automatic mapping of atoms across both simple and complex chemical reactions
title_short	Automatic mapping of atoms across both simple and complex chemical reactions
title_full	Automatic mapping of atoms across both simple and complex chemical reactions
title_fullStr	Automatic mapping of atoms across both simple and complex chemical reactions
title_full_unstemmed	Automatic mapping of atoms across both simple and complex chemical reactions
title_sort	automatic mapping of atoms across both simple and complex chemical reactions
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/18d4bee607ab48129263f93d8bb35c5f
work_keys_str_mv	AT wojciechjaworski automaticmappingofatomsacrossbothsimpleandcomplexchemicalreactions AT saraszymkuc automaticmappingofatomsacrossbothsimpleandcomplexchemicalreactions AT barbaramikulakklucznik automaticmappingofatomsacrossbothsimpleandcomplexchemicalreactions AT krzysztofpiecuch automaticmappingofatomsacrossbothsimpleandcomplexchemicalreactions AT tomaszklucznik automaticmappingofatomsacrossbothsimpleandcomplexchemicalreactions AT michałkazmierowski automaticmappingofatomsacrossbothsimpleandcomplexchemicalreactions AT janrydzewski automaticmappingofatomsacrossbothsimpleandcomplexchemicalreactions AT annagambin automaticmappingofatomsacrossbothsimpleandcomplexchemicalreactions AT bartoszagrzybowski automaticmappingofatomsacrossbothsimpleandcomplexchemicalreactions
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Automatic mapping of atoms across both simple and complex chemical reactions

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